N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

C17H11Cl2N3OS2 — CID 4507456

IUPACN-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)NC(=S)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C17H11Cl2N3OS2/c18-11-4-1-10(2-5-11)3-8-15(23)21-16(24)22-17-20-13-7-6-12(19)9-14(13)25-17/h1-9H,(H2,20,21,22,23,24)
InChIKeyIMWCYYRVZPKMHH-UHFFFAOYSA-N
MW408.34 g/mol
LogP5.13
Rot. Bonds3

About N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 4507456) has the molecular formula C17H11Cl2N3OS2 and a molecular weight of 408.34 g/mol. Its IUPAC name is N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID4507456
Molecular FormulaC17H11Cl2N3OS2
Molecular Weight408.34 g/mol
Exact Mass406.97
IUPAC NameN-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)NC(=S)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C17H11Cl2N3OS2/c18-11-4-1-10(2-5-11)3-8-15(23)21-16(24)22-17-20-13-7-6-12(19)9-14(13)25-17/h1-9H,(H2,20,21,22,23,24)
InChIKeyIMWCYYRVZPKMHH-UHFFFAOYSA-N
XLogP5.13
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.34
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 1343973
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 5192681
3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4598308
N-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 8582396
3-(4-chlorophenyl)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
CID 4199760
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 4019399
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 23098409
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 4038292
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 17114348
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 17115063
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (CID 4507456) is N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1)NC(=S)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is IMWCYYRVZPKMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3OS2/c18-11-4-1-10(2-5-11)3-8-15(23)21-16(24)22-17-20-13-7-6-12(19)9-14(13)25-17/h1-9H,(H2,20,21,22,23,24).
What are the key properties of N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 408.34 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 4507456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).